3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride

C24H25Cl2FN4O2 — CID 22115574

IUPAC3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride
SMILESCN1CCN(c2cccc3ccc(OCc4nc(-c5ccccc5F)no4)cc23)CC1.Cl.Cl
InChIInChI=1S/C24H23FN4O2.2ClH/c1-28-11-13-29(14-12-28)22-8-4-5-17-9-10-18(15-20(17)22)30-16-23-26-24(27-31-23)19-6-2-3-7-21(19)25;;/h2-10,15H,11-14,16H2,1H3;2*1H
InChIKeyNRRZUFMBCJFAIM-UHFFFAOYSA-N
MW491.39 g/mol
LogP5.20
Rot. Bonds5

About 3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride

3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride (PubChem CID 22115574) has the molecular formula C24H25Cl2FN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride
PubChem CID22115574
Molecular FormulaC24H25Cl2FN4O2
Molecular Weight491.39 g/mol
Exact Mass490.13
IUPAC Name3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride
SMILESCN1CCN(c2cccc3ccc(OCc4nc(-c5ccccc5F)no4)cc23)CC1.Cl.Cl
InChIInChI=1S/C24H23FN4O2.2ClH/c1-28-11-13-29(14-12-28)22-8-4-5-17-9-10-18(15-20(17)22)30-16-23-26-24(27-31-23)19-6-2-3-7-21(19)25;;/h2-10,15H,11-14,16H2,1H3;2*1H
InChIKeyNRRZUFMBCJFAIM-UHFFFAOYSA-N
XLogP5.20
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride?
The IUPAC name of 3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride (CID 22115574) is 3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride?
The canonical SMILES for 3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride is CN1CCN(c2cccc3ccc(OCc4nc(-c5ccccc5F)no4)cc23)CC1.Cl.Cl.
What is the InChIKey of 3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride?
The InChIKey is NRRZUFMBCJFAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2.2ClH/c1-28-11-13-29(14-12-28)22-8-4-5-17-9-10-18(15-20(17)22)30-16-23-26-24(27-31-23)19-6-2-3-7-21(19)25;;/h2-10,15H,11-14,16H2,1H3;2*1H.
What are the key properties of 3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride?
3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride has a molecular weight of 491.39 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-1,2,4-oxadiazole;dihydrochloride is sourced from PubChem (CID 22115574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).